3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole

C18H17N3O2 — CID 9453009

IUPAC3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
SMILESCc1nn(Cc2ccc(-c3ccccc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O2/c1-13-18(21(22)23)14(2)20(19-13)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyHBJGHQHDWTYVCV-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.12
Rot. Bonds4

About 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole

3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole (PubChem CID 9453009) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
PubChem CID9453009
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
SMILESCc1nn(Cc2ccc(-c3ccccc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O2/c1-13-18(21(22)23)14(2)20(19-13)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyHBJGHQHDWTYVCV-UHFFFAOYSA-N
XLogP4.12
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3-oxazole
CID 4786122
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methylquinazoline
CID 31808029
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole?
The IUPAC name of 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole (CID 9453009) is 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole is Cc1nn(Cc2ccc(-c3ccccc3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole?
The InChIKey is HBJGHQHDWTYVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-18(21(22)23)14(2)20(19-13)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole?
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole has a molecular weight of 307.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole is sourced from PubChem (CID 9453009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).